ACCESSION: MSBNK-Eawag-EQ289908
RECORD_TITLE: 1-Hydroxybenzotriazole; LC-ESI-QFT; MS2; CE: 150; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2899
CH$NAME: 1-Hydroxybenzotriazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C6H5N3O
CH$EXACT_MASS: 135.04326
CH$SMILES: C1=CC=C2C(=C1)N=NN2O
CH$IUPAC: InChI=1S/C6H5N3O/c10-9-6-4-2-1-3-5(6)7-8-9/h1-4,10H
CH$LINK: CAS
2592-95-2
CH$LINK: PUBCHEM
CID:75771
CH$LINK: INCHIKEY
ASOKPJOREAFHNY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
68282
CH$LINK: COMPTOX
DTXSID3044627
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 136.0506
MS$FOCUSED_ION: PRECURSOR_M/Z 136.0505
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-03di-9000000000-4e0033538094ff753983
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.0105 C3HN+ 1 51.0104 2.15
51.023 C4H3+ 1 51.0229 1.44
52.0183 C3H2N+ 1 52.0182 1.62
53.0023 C3HO+ 1 53.0022 1.68
53.0386 C4H5+ 1 53.0386 1.38
53.9975 C2NO+ 1 53.9974 1.11
54.0465 C4H6+ 1 54.0464 1.08
55.0179 C3H3O+ 1 55.0178 0.34
61.0073 C5H+ 1 61.0073 0.55
62.0152 C5H2+ 1 62.0151 0.94
63.023 C5H3+ 1 63.0229 0.85
64.0308 C5H4+ 1 64.0308 0.76
65.026 C4H3N+ 1 65.026 0.76
67.9894 C3O2+ 1 67.9893 1.02
75.0104 C5HN+ 1 75.0104 0.79
76.0182 C5H2N+ 1 76.0182 0.19
77.0386 C6H5+ 1 77.0386 -0.22
78.0465 C6H6+ 1 78.0464 0.88
79.0416 C5H5N+ 1 79.0417 -0.51
80.0495 C5H6N+ 1 80.0495 0.18
81.0335 C5H5O+ 1 81.0335 0.6
82.0412 C5H6O+ 1 82.0413 -1.05
90.0339 C6H4N+ 1 90.0338 1.27
91.0418 C6H5N+ 1 91.0417 1.2
92.037 C5H4N2+ 1 92.0369 0.77
105.0448 C6H5N2+ 1 105.0447 1.19
119.048 C6H5N3+ 1 119.0478 1.52
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0152 1981029.1 20
51.0105 331896.7 3
51.023 2373742 24
52.0183 23648806 244
53.0023 914065.6 9
53.0386 2151478 22
53.9975 301948.9 3
54.0465 5390395 55
55.0179 118892.4 1
61.0073 886158.4 9
62.0152 4929934 50
63.023 96822792 999
64.0308 43827744 452
65.026 23222520 239
67.9894 287603.3 2
75.0104 206454.3 2
76.0182 4950471 51
77.0386 2027951.4 20
78.0465 2566610.5 26
79.0416 139608.3 1
80.0495 99396.9 1
81.0335 1119869.9 11
82.0412 195649 2
90.0339 1634861.9 16
91.0418 22016436 227
92.037 824314.6 8
95.0492 2470530.75 25
105.0448 1354690.9 13
119.048 1002440.6 10
//
